2-[3-hydroxy-1-[4-[[3-(2-methyl-3-pyridinyl)-1-benzothiophen-5-yl]methoxy]phenyl]cyclobutyl]acetic acid

C27H25NO4S — CID 121268302

IUPAC2-[3-hydroxy-1-[4-[[3-(2-methyl-3-pyridinyl)-1-benzothiophen-5-yl]methoxy]phenyl]cyclobutyl]acetic acid
SMILESCc1ncccc1-c1csc2ccc(COc3ccc(C4(CC(=O)O)CC(O)C4)cc3)cc12
InChIInChI=1S/C27H25NO4S/c1-17-22(3-2-10-28-17)24-16-33-25-9-4-18(11-23(24)25)15-32-21-7-5-19(6-8-21)27(14-26(30)31)12-20(29)13-27/h2-11,16,20,29H,12-15H2,1H3,(H,30,31)
InChIKeyWKTUCOMVKPREKH-UHFFFAOYSA-N
MW459.57 g/mol
LogP5.72
Rot. Bonds7

About 2-[3-hydroxy-1-[4-[[3-(2-methyl-3-pyridinyl)-1-benzothiophen-5-yl]methoxy]phenyl]cyclobutyl]acetic acid

2-[3-hydroxy-1-[4-[[3-(2-methyl-3-pyridinyl)-1-benzothiophen-5-yl]methoxy]phenyl]cyclobutyl]acetic acid (PubChem CID 121268302) has the molecular formula C27H25NO4S and a molecular weight of 459.57 g/mol. Its IUPAC name is 2-[3-hydroxy-1-[4-[[3-(2-methyl-3-pyridinyl)-1-benzothiophen-5-yl]methoxy]phenyl]cyclobutyl]acetic acid.

Molecular Properties

Compound Name2-[3-hydroxy-1-[4-[[3-(2-methyl-3-pyridinyl)-1-benzothiophen-5-yl]methoxy]phenyl]cyclobutyl]acetic acid
PubChem CID121268302
Molecular FormulaC27H25NO4S
Molecular Weight459.57 g/mol
Exact Mass459.15
IUPAC Name2-[3-hydroxy-1-[4-[[3-(2-methyl-3-pyridinyl)-1-benzothiophen-5-yl]methoxy]phenyl]cyclobutyl]acetic acid
SMILESCc1ncccc1-c1csc2ccc(COc3ccc(C4(CC(=O)O)CC(O)C4)cc3)cc12
InChIInChI=1S/C27H25NO4S/c1-17-22(3-2-10-28-17)24-16-33-25-9-4-18(11-23(24)25)15-32-21-7-5-19(6-8-21)27(14-26(30)31)12-20(29)13-27/h2-11,16,20,29H,12-15H2,1H3,(H,30,31)
InChIKeyWKTUCOMVKPREKH-UHFFFAOYSA-N
XLogP5.72
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.57
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[3-hydroxy-1-[4-[[3-(2-methyl-3-pyridinyl)-1-benzothiophen-5-yl]methoxy]phenyl]cyclobutyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-hydroxy-1-[4-[[3-(2-methyl-3-pyridinyl)-1-benzothiophen-5-yl]methoxy]phenyl]cyclobutyl]acetic acid?
The IUPAC name of 2-[3-hydroxy-1-[4-[[3-(2-methyl-3-pyridinyl)-1-benzothiophen-5-yl]methoxy]phenyl]cyclobutyl]acetic acid (CID 121268302) is 2-[3-hydroxy-1-[4-[[3-(2-methyl-3-pyridinyl)-1-benzothiophen-5-yl]methoxy]phenyl]cyclobutyl]acetic acid.
What is the SMILES notation for 2-[3-hydroxy-1-[4-[[3-(2-methyl-3-pyridinyl)-1-benzothiophen-5-yl]methoxy]phenyl]cyclobutyl]acetic acid?
The canonical SMILES for 2-[3-hydroxy-1-[4-[[3-(2-methyl-3-pyridinyl)-1-benzothiophen-5-yl]methoxy]phenyl]cyclobutyl]acetic acid is Cc1ncccc1-c1csc2ccc(COc3ccc(C4(CC(=O)O)CC(O)C4)cc3)cc12.
What is the InChIKey of 2-[3-hydroxy-1-[4-[[3-(2-methyl-3-pyridinyl)-1-benzothiophen-5-yl]methoxy]phenyl]cyclobutyl]acetic acid?
The InChIKey is WKTUCOMVKPREKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO4S/c1-17-22(3-2-10-28-17)24-16-33-25-9-4-18(11-23(24)25)15-32-21-7-5-19(6-8-21)27(14-26(30)31)12-20(29)13-27/h2-11,16,20,29H,12-15H2,1H3,(H,30,31).
What are the key properties of 2-[3-hydroxy-1-[4-[[3-(2-methyl-3-pyridinyl)-1-benzothiophen-5-yl]methoxy]phenyl]cyclobutyl]acetic acid?
2-[3-hydroxy-1-[4-[[3-(2-methyl-3-pyridinyl)-1-benzothiophen-5-yl]methoxy]phenyl]cyclobutyl]acetic acid has a molecular weight of 459.57 g/mol, XLogP of 5.72, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-hydroxy-1-[4-[[3-(2-methyl-3-pyridinyl)-1-benzothiophen-5-yl]methoxy]phenyl]cyclobutyl]acetic acid is sourced from PubChem (CID 121268302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).